Density functional theory

Do you want some spice? Then take some chilli!

A first-principles materials simulation code using DFT. Homepage: https://siesta-project.org/siesta

DFTpy is an orbital-free Density Functional Theory code based on a plane-wave expansion of the electron density. It is developed by PRG at @Rutgers_Newark.

A plugin to interface CASTEP with AiiDA (Automated Interactive Infrastructure and Database for Computational Science).